(E)-2-(1H-BENZO[D]IMIDAZOL-2-YLTHIO)-N-(4-(3-(4-HYDROXYPHENYL)ACRYLOYL)PHENYL)ACETAMIDE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key OEFAPXWPXCJYFF-VGOFMYFVSA-N
Smiles Oc1ccc(\C=C\C(=O)c2ccc(NC(=O)CSc3nc4ccccc4[nH]3)cc2)cc1
InChI
InChI=1S/C24H19N3O3S/c28-19-12-5-16(6-13-19)7-14-22(29)17-8-10-18(11-9-17)25-23(30)15-31-24-26-20-3-1-2-4-21(20)27-24/h1-14,28H,15H2,(H,25,30)(H,26,27)/b14-7+

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H19N3O3S
Molecular Weight 429.49
AlogP 4.7
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 120.38
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 31.0

Cross References

Resources Reference
ChEMBL CHEMBL2297704
PubChem 76334957
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